Evolutionary Scale Modeling (esm): Pretrained language models for proteins

Robust representation of semantically constrained graphs, in particular for molecules in chemistry

A High-Level Abstraction Framework for Quantum Algorithms

Code for the paper: Augmenting genetic algorithms with deep neural networks for exploring the chemical space

Graph-based genetic algorithm

Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.

Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"

A Benchmarking Platform for Realistic And Practical Inverse Molecular Design

Code to compute electronic and steric features to create a database of ligands and their properties

A Quantum Computing library that reconstructs quantum states using 3 stacked GRU Cells.